iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

C16H12F3IrN3O-2 — CID 59431388

IUPACiridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
SMILESCC(=O)c1ccc[n-]1.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir]
InChIInChI=1S/C10H6F3N2.C6H7NO.Ir/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyXIAJOKKYUVZKFU-UHFFFAOYSA-M
MW511.50 g/mol
LogP3.54
Rot. Bonds2

About iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (PubChem CID 59431388) has the molecular formula C16H12F3IrN3O-2 and a molecular weight of 511.50 g/mol. Its IUPAC name is iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

Molecular Properties

Compound Nameiridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
PubChem CID59431388
Molecular FormulaC16H12F3IrN3O-2
Molecular Weight511.50 g/mol
Exact Mass512.06
IUPAC Nameiridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
SMILESCC(=O)c1ccc[n-]1.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir]
InChIInChI=1S/C10H6F3N2.C6H7NO.Ir/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1
InChIKeyXIAJOKKYUVZKFU-UHFFFAOYSA-M
XLogP3.54
TPSA48.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,5-Dimethyl-1H-pyrazol-4-yl)-1-(1H-pyrrol-2-yl)-propenone
CID 5376112
Iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
CID 20807147
1-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431379
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431390
Iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431394
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431401
Iridium;3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;1-pyrrol-1-id-2-ylethanone
CID 59431412
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyrrol-1-id-2-ylethanone
CID 59431415
1-(1-Methylpyrazol-3-yl)-3-[6-(trifluoromethyl)pyridin-3-yl]propan-1-one
CID 68765778
(4-Fluoro-1,5-dimethylpyrazol-3-yl)-pyridin-2-ylmethanone
CID 70967712
(4-Fluoro-1,3-dimethylpyrazol-5-yl)-pyridin-2-ylmethanone
CID 70967744
1-[5-[3-(Trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]ethanone
CID 83120150

Frequently Asked Questions

What is the IUPAC name of iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The IUPAC name of iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (CID 59431388) is iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.
What is the SMILES notation for iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The canonical SMILES for iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is CC(=O)c1ccc[n-]1.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].
What is the InChIKey of iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
The InChIKey is XIAJOKKYUVZKFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6F3N2.C6H7NO.Ir/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-5(8)6-3-2-4-7-6;/h1-4,6-7H;2-4H,1H3,(H,7,8);/q-1;;/p-1.
What are the key properties of iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?
iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole has a molecular weight of 511.50 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is sourced from PubChem (CID 59431388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).